LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -57.1968 0) to (20.2209 57.1968 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51478 4.33282 4.97803 Created 530 atoms create_atoms CPU = 0.000337124 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51478 4.33282 4.97803 Created 530 atoms create_atoms CPU = 0.000224829 secs 530 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 5 27 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4642.1298 0 -4642.1298 7861.7906 45 0 -4666.471 0 -4666.471 -1499.0437 Loop time of 0.60929 on 1 procs for 45 steps with 1052 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4642.12981469 -4666.46687581 -4666.47096091 Force two-norm initial, final = 23.7858 0.227125 Force max component initial, final = 5.26375 0.0309864 Final line search alpha, max atom move = 1 0.0309864 Iterations, force evaluations = 45 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60202 | 0.60202 | 0.60202 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047441 | 0.0047441 | 0.0047441 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002522 | | | 0.41 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9109 ave 9109 max 9109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260312 ave 260312 max 260312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260312 Ave neighs/atom = 247.445 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -4666.471 0 -4666.471 -1499.0437 11514.86 46 0 -4666.4754 0 -4666.4754 -2682.939 11522.536 Loop time of 0.0238869 on 1 procs for 1 steps with 1052 atoms 125.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4666.47096091 -4666.47096091 -4666.47537997 Force two-norm initial, final = 14.6326 3.01888 Force max component initial, final = 14.5468 2.99569 Final line search alpha, max atom move = 6.87437e-05 0.000205935 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023307 | 0.023307 | 0.023307 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004206 | | | 1.76 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9100 ave 9100 max 9100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260712 ave 260712 max 260712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260712 Ave neighs/atom = 247.825 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.618 | 5.618 | 5.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4666.4754 0 -4666.4754 -2682.939 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1052 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9082 ave 9082 max 9082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260668 ave 260668 max 260668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260668 Ave neighs/atom = 247.783 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.618 | 5.618 | 5.618 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4666.4754 -4666.4754 20.23303 114.3935 4.9783542 -2682.939 -2682.939 41.240715 -7673.4882 -416.56934 2.3235256 206.40271 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1052 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9082 ave 9082 max 9082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130334 ave 130334 max 130334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260668 ave 260668 max 260668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260668 Ave neighs/atom = 247.783 Neighbor list builds = 0 Dangerous builds = 0 1052 -4642.75314800473 eV 2.32352564886199 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00